scholarly journals Machine Learning-Guided Equations for Super-Fast Prediction of Methane Storage Capacities of COFs

2020 ◽  
Author(s):  
Alauddin Ahmed
Keyword(s):  
High Capacity ◽  
Nanoporous Materials ◽  
Department Of Energy ◽  
Percentage Error ◽  
Methane Storage ◽  
On Demand ◽  
Temperature And Pressure ◽  
Pressure Swing ◽  
Fast Prediction ◽  
Methane Capacity

Covalent organic framework (COF) is a prominent class of nanoporous materials under consideration for vehicular methane storage. However, evaluating a COF for its methane capacity involves multiple experimental or computational steps, which is expensive and time consuming. Consequently, the discovery of high-capacity COFs for methane storage is very slow. Here we developed equations for super-fast prediction of deliverable methane capacities of COFs from a small number (3 to 7) of physically meaningful and measurable crystallographic features. We provided a set of equations with different fidelities for on-demand predictions based on the accessibility of crystallographic features. We found that an equation with only three crystallographic primary features, as variables, can predict deliverable capacities of 84,800 COFs with a root-mean-square error (RMSE) of 10 cm<sup>3</sup> (standard temperature and pressure, STP) cm<sup>-3</sup> and mean absolute percentage error (MAPE) of 5%. However, the highest fidelity equation developed here contains seven crystallographic primary features of COFs with RMSE and MAPE of 8.1 cm<sup>3</sup> (STP) cm<sup>-3</sup> and 4.2%, respectively. With that, we predicted methane storage capacities of 468,343 previously unexplored COFs using the highest fidelity equation and identified several hundred promising candidates with record-setting performance. CUBE_PBB_BA2, a hypothetical COF not yet synthesized, sets the new record of balancing gravimetric (0.396 g g-1) and volumetric (221 cm<sup>3</sup> (STP) cm<sup>-3</sup>) deliverable methane storage capacities under the pressure swing between 65 and 5.8 bar at 298K. Also, 3D-HNU5, a previously synthesized COF, has shown the potential to achieve the gravimetric and volumetric methane storage U.S. Department of Energy target (0.5 g g<sup>-1</sup> and 315 cm<sup>3</sup> (STP) cm<sup>-3</sup>) simultaneously with uptakes of 0.755 g g<sup>-1</sup> and 334 cm<sup>3</sup> (STP) cm<sup>-3</sup> at 100 bar/270 K.

scholarly journals Machine Learning-Guided Equations for Super-Fast Prediction of Methane Storage Capacities of COFs

2020 ◽  
Author(s):  
Alauddin Ahmed
Keyword(s):  
High Capacity ◽  
Nanoporous Materials ◽  
Department Of Energy ◽  
Percentage Error ◽  
Methane Storage ◽  
On Demand ◽  
Temperature And Pressure ◽  
Pressure Swing ◽  
Fast Prediction ◽  
Methane Capacity

Covalent organic framework (COF) is a prominent class of nanoporous materials under consideration for vehicular methane storage. However, evaluating a COF for its methane capacity involves multiple experimental or computational steps, which is expensive and time consuming. Consequently, the discovery of high-capacity COFs for methane storage is very slow. Here we developed equations for super-fast prediction of deliverable methane capacities of COFs from a small number (3 to 7) of physically meaningful and measurable crystallographic features. We provided a set of equations with different fidelities for on-demand predictions based on the accessibility of crystallographic features. We found that an equation with only three crystallographic primary features, as variables, can predict deliverable capacities of 84,800 COFs with a root-mean-square error (RMSE) of 10 cm<sup>3</sup> (standard temperature and pressure, STP) cm<sup>-3</sup> and mean absolute percentage error (MAPE) of 5%. However, the highest fidelity equation developed here contains seven crystallographic primary features of COFs with RMSE and MAPE of 8.1 cm<sup>3</sup> (STP) cm<sup>-3</sup> and 4.2%, respectively. With that, we predicted methane storage capacities of 468,343 previously unexplored COFs using the highest fidelity equation and identified several hundred promising candidates with record-setting performance. CUBE_PBB_BA2, a hypothetical COF not yet synthesized, sets the new record of balancing gravimetric (0.396 g g-1) and volumetric (221 cm<sup>3</sup> (STP) cm<sup>-3</sup>) deliverable methane storage capacities under the pressure swing between 65 and 5.8 bar at 298K. Also, 3D-HNU5, a previously synthesized COF, has shown the potential to achieve the gravimetric and volumetric methane storage U.S. Department of Energy target (0.5 g g<sup>-1</sup> and 315 cm<sup>3</sup> (STP) cm<sup>-3</sup>) simultaneously with uptakes of 0.755 g g<sup>-1</sup> and 334 cm<sup>3</sup> (STP) cm<sup>-3</sup> at 100 bar/270 K.

Balancing volumetric and gravimetric uptake in highly porous materials for clean energy

Science ◽  
2020 ◽  
Vol 368 (6488) ◽  
pp. 297-303 ◽  
Author(s):  
Zhijie Chen ◽  
Penghao Li ◽  
Ryther Anderson ◽  
Xingjie Wang ◽  
Xuan Zhang ◽  
...  
Keyword(s):  
Fossil Fuels ◽  
Clean Energy ◽  
Department Of Energy ◽  
High Porosity ◽  
Surface Areas ◽  
Metal Organic ◽  
Trinuclear Clusters ◽  
Temperature And Pressure ◽  
Pressure Swing ◽  
Highly Porous

A huge challenge facing scientists is the development of adsorbent materials that exhibit ultrahigh porosity but maintain balance between gravimetric and volumetric surface areas for the onboard storage of hydrogen and methane gas—alternatives to conventional fossil fuels. Here we report the simulation-motivated synthesis of ultraporous metal–organic frameworks (MOFs) based on metal trinuclear clusters, namely, NU-1501-M (M = Al or Fe). Relative to other ultraporous MOFs, NU-1501-Al exhibits concurrently a high gravimetric Brunauer−Emmett−Teller (BET) area of 7310 m2 g−1 and a volumetric BET area of 2060 m2 cm−3 while satisfying the four BET consistency criteria. The high porosity and surface area of this MOF yielded impressive gravimetric and volumetric storage performances for hydrogen and methane: NU-1501-Al surpasses the gravimetric methane storage U.S. Department of Energy target (0.5 g g−1) with an uptake of 0.66 g g−1 [262 cm3 (standard temperature and pressure, STP) cm−3] at 100 bar/270 K and a 5- to 100-bar working capacity of 0.60 g g−1 [238 cm3 (STP) cm−3] at 270 K; it also shows one of the best deliverable hydrogen capacities (14.0 weight %, 46.2 g liter−1) under a combined temperature and pressure swing (77 K/100 bar → 160 K/5 bar).

Preparation of activated carbon with high surface area for high-capacity methane storage

2014 ◽  
Vol 23 (5) ◽  
pp. 662-668 ◽  
Author(s):  
Bingsi Liu ◽  
Wenshuo Wang ◽  
Na Wang ◽  
(Peter) Chak Tong Au
Keyword(s):  
Activated Carbon ◽  
Surface Area ◽  
High Surface ◽  
High Surface Area ◽  
High Capacity ◽  
Methane Storage

scholarly journals Benchmark Study of Hydrogen Storage in Metal–Organic Frameworks under Temperature and Pressure Swing Conditions

2018 ◽  
Vol 3 (3) ◽  
pp. 748-754 ◽  
Author(s):  
Paula García-Holley ◽  
Benjamin Schweitzer ◽  
Timur Islamoglu ◽  
Yangyang Liu ◽  
Lu Lin ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
Metal Organic Frameworks ◽  
Benchmark Study ◽  
Metal Organic ◽  
Temperature And Pressure ◽  
Pressure Swing

scholarly journals Implementing Metal-Organic Frameworks for Natural Gas Storage

Crystals ◽  
2019 ◽  
Vol 9 (8) ◽  
pp. 406 ◽  
Author(s):  
Eyas Mahmoud ◽  
Labeeb Ali ◽  
Asmaa El Sayah ◽  
Sara Awni Alkhatib ◽  
Hend Abdulsalam ◽  
...  
Keyword(s):  
Natural Gas ◽  
Thermal Management ◽  
Active Sites ◽  
Storage Capacity ◽  
Metal Organic Frameworks ◽  
Department Of Energy ◽  
Working Capacity ◽  
Adsorbed Natural Gas ◽  
Metal Organic ◽  
Temperature And Pressure

Methane can be stored by metal-organic frameworks (MOFs). However, there remain challenges in the implementation of MOFs for adsorbed natural gas (ANG) systems. These challenges include thermal management, storage capacity losses due to MOF packing and densification, and natural gas impurities. In this review, we discuss discoveries about how MOFs can be designed to address these three challenges. For example, Fe(bdp) (bdp2− = 1,4-benzenedipyrazolate) was discovered to have intrinsic thermal management and released 41% less heat than HKUST-1 (HKUST = Hong Kong University of Science and Technology) during adsorption. Monolithic HKUST-1 was discovered to have a working capacity 259 cm3 (STP) cm−3 (STP = standard temperature and pressure equivalent volume of methane per volume of the adsorbent material: T = 273.15 K, P = 101.325 kPa), which is a 50% improvement over any other previously reported experimental value and virtually matches the 2012 Department of Energy (Department of Energy = DOE) target of 263 cm3 (STP) cm−3 after successful packing and densification. In the case of natural gas impurities, higher hydrocarbons and other molecules may poison or block active sites in MOFs, resulting in up to a 50% reduction of the deliverable energy. This reduction can be mitigated by pore engineering.

Reversible Methane Storage in a Polymer-Supported Semi-Clathrate Hydrate at Ambient Temperature and Pressure

2009 ◽  
Vol 21 (16) ◽  
pp. 3810-3815 ◽  
Author(s):  
Weixing Wang ◽  
Benjamin O. Carter ◽  
Christopher L. Bray ◽  
Alexander Steiner ◽  
John Bacsa ◽  
...  
Keyword(s):  
Ambient Temperature ◽  
Clathrate Hydrate ◽  
Methane Storage ◽  
Polymer Supported ◽  
Temperature And Pressure

Porous metal–organic frameworks with Lewis basic nitrogen sites for high-capacity methane storage

2015 ◽  
Vol 8 (8) ◽  
pp. 2504-2511 ◽  
Author(s):  
Bin Li ◽  
Hui-Min Wen ◽  
Hailong Wang ◽  
Hui Wu ◽  
Taner Yildirim ◽  
...  
Keyword(s):  
Functional Groups ◽  
Room Temperature ◽  
Metal Organic Frameworks ◽  
High Capacity ◽  
Porous Metal ◽  
Methane Storage ◽  
Basic Nitrogen ◽  
Metal Organic

Incorporation of functional groups with Lewis basic nitrogen sites, including pyridine, pyridazine and pyrimidine groups, into NOTT-101 can remarkably improve both the total volumetric methane storage (at 65 bar and room temperature) and working capacities.

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